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Chlorine in PDB 1iep: Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.

Enzymatic activity of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.

All present enzymatic activity of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.:
2.7.1.112;

Protein crystallography data

The structure of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571., PDB code: 1iep was solved by B.Nagar, W.Bornmann, T.Schindler, B.Clarkson, J.Kuriyan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.14 / 2.10
Space group F 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 112.885, 147.371, 153.442, 90.00, 90.00, 90.00
R / Rfree (%) 23.1 / 26.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. (pdb code 1iep). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571., PDB code: 1iep:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1iep

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Chlorine binding site 1 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:50.3
occ:1.00
 O A:HOH60 3.0 45.2 1.0
CE2 A:TYR232 3.8 38.0 1.0
CD2 A:TYR232 4.1 41.7 1.0
CD A:LYS234 4.2 49.8 1.0
CB A:LYS234 4.2 44.8 1.0
CG A:LYS234 4.5 47.1 1.0
N A:LYS234 5.0 43.1 1.0

Chlorine binding site 2 out of 6 in 1iep

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Chlorine binding site 2 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2

b:64.6
occ:1.00
 N A:ILE360 3.3 44.3 1.0
C50 A:STI201 3.7 45.3 1.0
O A:ILE360 3.9 45.7 1.0
CA A:PHE359 3.9 46.1 1.0
CB A:ILE360 4.1 44.4 1.0
C A:PHE359 4.1 46.4 1.0
CD2 A:PHE359 4.1 57.6 1.0
CA A:ILE360 4.1 43.8 1.0
CD1 A:ILE360 4.2 51.9 1.0
C49 A:STI201 4.4 44.3 1.0
C A:ILE360 4.5 41.7 1.0
C54 A:STI201 4.5 49.8 1.0
CB A:PHE359 4.5 48.8 1.0
N51 A:STI201 4.5 48.7 1.0
O A:ASN358 4.6 47.6 1.0
CG1 A:ILE360 4.7 43.6 1.0
CG A:PHE359 4.7 55.0 1.0
CE2 A:PHE359 5.0 59.2 1.0

Chlorine binding site 3 out of 6 in 1iep

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Chlorine binding site 3 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4

b:86.3
occ:1.00
 N A:THR319 3.4 37.8 1.0
OG1 A:THR319 3.4 46.5 1.0
CA A:GLY372 3.7 37.2 1.0
O A:PHE317 3.9 45.0 1.0
CA A:MET318 3.9 37.9 1.0
N A:GLU373 3.9 40.4 1.0
CB A:THR319 3.9 40.7 1.0
C A:MET318 4.2 39.2 1.0
CA A:THR319 4.3 40.0 1.0
C A:GLY372 4.3 38.9 1.0
O A:HOH99 4.4 68.6 1.0
SD A:MET318 4.4 51.1 1.0
O A:HOH101 4.6 63.7 1.0
CB A:MET318 4.7 40.5 1.0
C A:PHE317 4.8 42.7 1.0
N A:MET318 4.9 42.0 1.0
CE A:MET318 4.9 47.4 1.0
CB A:GLU373 4.9 46.8 1.0
N A:GLY372 5.0 34.9 1.0

Chlorine binding site 4 out of 6 in 1iep

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Chlorine binding site 4 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl5

b:49.4
occ:1.00
 OH A:TYR253 2.3 48.5 1.0
CZ A:TYR253 3.2 42.8 1.0
CE1 A:TYR253 3.3 43.4 1.0
N A:ASN322 3.4 33.3 1.0
CA A:GLY321 3.5 32.2 1.0
C1 A:STI201 3.5 35.2 1.0
ND2 A:ASN322 3.6 29.5 1.0
C A:GLY321 3.9 31.1 1.0
NE2 A:GLN252 4.0 61.5 1.0
C6 A:STI201 4.0 33.0 1.0
CB A:ASN322 4.3 32.6 1.0
CG A:ASN322 4.4 28.9 1.0
CD A:GLN252 4.4 64.3 1.0
CA A:ASN322 4.4 31.0 1.0
CE2 A:TYR253 4.5 46.4 1.0
CD1 A:TYR253 4.6 40.7 1.0
OE1 A:GLN252 4.7 66.8 1.0
C2 A:STI201 4.7 35.5 1.0
O A:HOH104 4.8 44.6 1.0
N A:GLY321 4.8 32.1 1.0

Chlorine binding site 5 out of 6 in 1iep

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Chlorine binding site 5 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3

b:65.0
occ:1.00
 O B:HOH151 3.0 47.7 1.0
N B:ILE360 3.3 47.6 1.0
C50 B:STI202 3.4 47.0 1.0
O B:ILE360 3.8 44.5 1.0
CA B:PHE359 3.9 48.9 1.0
CD2 B:PHE359 4.0 55.8 1.0
C B:PHE359 4.1 48.9 1.0
C54 B:STI202 4.1 47.7 1.0
N51 B:STI202 4.2 45.7 1.0
CB B:PHE359 4.2 49.2 1.0
C49 B:STI202 4.2 44.6 1.0
CA B:ILE360 4.3 45.0 1.0
CB B:ILE360 4.3 47.4 1.0
C B:ILE360 4.5 43.8 1.0
CG B:PHE359 4.5 54.1 1.0
CG1 B:ILE360 4.6 46.5 1.0
O B:ASN358 4.7 49.3 1.0
CE2 B:PHE359 5.0 60.0 1.0

Chlorine binding site 6 out of 6 in 1iep

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Chlorine binding site 6 out of 6 in the Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the C-Abl Kinase Domain in Complex with Sti-571. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl6

b:73.9
occ:1.00
 OH B:TYR253 2.4 45.6 1.0
N B:ASN322 2.9 41.2 1.0
CA B:GLY321 3.2 44.1 1.0
C1 B:STI202 3.4 54.0 1.0
CZ B:TYR253 3.5 49.3 1.0
C B:GLY321 3.5 40.4 1.0
ND2 B:ASN322 3.7 47.9 1.0
CE1 B:TYR253 3.7 46.8 1.0
C6 B:STI202 3.8 52.3 1.0
CB B:ASN322 3.9 44.6 1.0
CA B:ASN322 4.0 41.0 1.0
O B:HOH177 4.1 80.6 1.0
CG B:ASN322 4.3 48.3 1.0
NE2 B:GLN252 4.3 67.2 1.0
C2 B:STI202 4.6 52.9 1.0
N B:GLY321 4.6 44.9 1.0
O B:GLY321 4.6 40.9 1.0
CE2 B:TYR253 4.7 48.9 1.0
O B:HOH121 4.8 47.0 1.0
CD B:GLN252 4.8 69.8 1.0
OE1 B:GLN252 4.9 72.2 1.0

Reference:

B.Nagar, W.Bornmann, P.Pellicena, T.Schindler, D.R.Veach, W.T.Miller, B.Clarkson, J.Kuriyan. Crystal Structures of the Kinase Domain of C-Abl in Complex with the Small Molecule Inhibitors PD173955 and Imatinib (Sti-571) Cancer Res. V. 62 4236 2002.
ISSN: ISSN 0008-5472
PubMed: 12154025
Page generated: Sat Dec 12 08:37:51 2020

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